#------------------------------------------------------------------------------
#$Date: 2022-01-01 07:12:04 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/58/1565854.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1565854
loop_
_publ_author_name
'Malinska, Maura'
_publ_section_title
;
 Insights into molecular recognition from the crystal structures of
 p-tert-butylcalix[6]arene complexed with different solvents
;
_journal_coeditor_code           ED5024
_journal_issue                   1
_journal_name_full               IUCrJ
_journal_page_first              55
_journal_page_last               64
_journal_paper_doi               10.1107/S2052252521010678
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         'C66 H84 O6'
_chemical_formula_sum            'C66 H84 O6'
_chemical_formula_weight         973.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                114.31(4)
_cell_angle_beta                 91.36(2)
_cell_angle_gamma                91.70(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5900(6)
_cell_length_b                   18.199(7)
_cell_length_c                   18.547(8)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      65.9910
_cell_measurement_theta_min      4.5740
_cell_volume                     2946(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4391
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.679
_diffrn_measured_fraction_theta_max 0.655
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -54.00  42.00   1.00   50.00    --   34.37 -57.00-120.00   96
  2  ω    -32.00  77.00   1.00   50.00    --   34.37 -37.00  90.00  109
  3  ω     23.00  95.00   1.00   50.00    --   34.37-125.00-120.00   72
  4  ω     44.00  74.00   1.00   50.00    --   34.37 -57.00-120.00   30
  5  ω    111.00 146.00   1.00  200.00    --  103.13 -37.00-180.00   35
  6  ω     15.00 121.00   1.00  200.00    --  103.13 -37.00  30.00  106
  7  ω     13.00  72.00   1.00  200.00    --  103.13 -25.00 120.00   59
  8  ω     16.00  49.00   1.00  200.00    --  103.13 -37.00-180.00   33
  9  ω     87.00 164.00   1.00  200.00    --  103.13 -25.00 120.00   77
 10  ω     17.00 145.00   1.00  200.00    --  103.13 -91.00  30.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041506000
_diffrn_orient_matrix_UB_12      0.0887663000
_diffrn_orient_matrix_UB_13      0.0129756000
_diffrn_orient_matrix_UB_21      -0.0242574000
_diffrn_orient_matrix_UB_22      -0.0263926000
_diffrn_orient_matrix_UB_23      -0.0894317000
_diffrn_orient_matrix_UB_31      -0.1589064000
_diffrn_orient_matrix_UB_32      -0.0024107000
_diffrn_orient_matrix_UB_33      0.0096613000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1499
_diffrn_reflns_Laue_measured_fraction_full 0.679
_diffrn_reflns_Laue_measured_fraction_max 0.655
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8864
_diffrn_reflns_point_group_measured_fraction_full 0.679
_diffrn_reflns_point_group_measured_fraction_max 0.655
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.684
_diffrn_reflns_theta_min         4.443
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.667
_exptl_crystal_size_mid          0.068
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.2318
_refine_ls_R_factor_gt           0.1556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3923
_refine_ls_wR_factor_ref         0.4401
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3031
_reflns_number_total             7289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ed5024.cif
_cod_data_source_block           11_x6_ethyl_acetate
_cod_original_cell_volume        2946.5(19)
_cod_database_code               1565854
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.719
_reflns_odcompleteness_completeness 69.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.70
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C7-C9 = C7-C8 = C7-C10 = C7-C4
 1.54 with sigma of 0.005
 C7-C9A = C7-C8A = C7-C10A
 1.54 with sigma of 0.005
 C29-C32
 1.54 with sigma of 0.01
 C40-C41 = C40-C43 = C40-C42 = C40-C36
 1.54 with sigma of 0.01
 C18-C19
 1.54 with sigma of 0.01
 C51-C54 = C51-C47 = C51-C53 = C51-C52
 1.54 with sigma of 0.01
 C18-C20
 1.54 with sigma of 0.01
 C62-C65 = C62-C64 = C62-C63 = C62-C58
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C30 \\sim C32: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C32) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(C8A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C50) = Uanis(C49)
Uanis(C8) = Uanis(C8A)
4. Rigid body (RIGU) restrains
 C45, C44
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C18, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C45
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C51, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C33(H33A,H33B), C44(H44A,H44B), C22(H22A,H22B), C66(H66A,
 H66B), C11(H11A,H11B)
6.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C48(H48), C35(H35), C24(H24), C37(H37), C46(H46), C59(H59),
 C57(H57), C5(H5A), C13(H13), C3(H3A), C15(H15)
6.c Idealised Me refined as rotating group:
 C54(H54A,H54B,H54C), C53(H53A,H53B,H53C), C30(H30A,H30B,H30C), C63(H63A,H63B,
 H63C), C52(H52A,H52B,H52C), C21(H21A,H21B,H21C), C41(H41A,H41B,H41C), C65(H65A,
 H65B,H65C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C64(H64A,H64B,H64C),
 C43(H43A,H43B,H43C), C42(H42A,H42B,H42C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C8A(H8AA,H8AB,H8AC)
6.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5), O4(H4), O1(H1), O2(H2), O6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.532
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.7115(8) 0.4728(5) 0.6792(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.689223 0.423810 0.652838 0.086 Uiso 1 1 calc GR . . . .
O5 O 0.5549(9) 0.4606(5) 0.8394(3) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.561451 0.503068 0.832043 0.087 Uiso 1 1 calc GR . . . .
O4 O 0.5775(7) 0.5819(5) 0.7947(3) 0.051(2) Uani 1 1 d . . . . .
H4 H 0.612109 0.539571 0.762500 0.077 Uiso 1 1 calc GR . . . .
O1 O 0.3407(8) 0.2862(5) 0.6010(4) 0.063(2) Uani 1 1 d . . . . .
H1 H 0.346772 0.298539 0.649873 0.094 Uiso 1 1 calc GR . . . .
O2 O 0.5962(9) 0.3313(6) 0.5889(5) 0.073(3) Uani 1 1 d . . . . .
H2 H 0.513241 0.312782 0.580449 0.109 Uiso 1 1 calc GR . . . .
O6 O 0.4515(10) 0.3193(5) 0.7424(4) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.488198 0.362975 0.775669 0.110 Uiso 1 1 calc GR . . . .
C50 C 0.6295(10) 0.4715(7) 0.9083(5) 0.0442(18) Uani 1 1 d . . . . .
C45 C 0.6410(12) 0.5464(6) 0.9714(5) 0.049(2) Uani 1 1 d . U . . .
C26 C 1.0245(12) 0.5838(7) 0.6609(5) 0.051(3) Uani 1 1 d . U . . .
H26 H 1.053128 0.637856 0.671623 0.061 Uiso 1 1 calc R . . . .
C48 C 0.7695(12) 0.4151(6) 0.9840(5) 0.047(3) Uani 1 1 d . . . . .
H48 H 0.814866 0.370550 0.986748 0.056 Uiso 1 1 calc R . . . .
C51 C 0.8668(10) 0.5001(5) 1.1250(4) 0.049(3) Uani 1 1 d D U . . .
C54 C 1.0106(10) 0.4630(7) 1.1012(5) 0.062(3) Uani 1 1 d D . . . .
H54A H 0.998388 0.411490 1.054697 0.092 Uiso 1 1 calc GR . . . .
H54B H 1.053429 0.454028 1.145230 0.092 Uiso 1 1 calc GR . . . .
H54C H 1.071176 0.500105 1.088588 0.092 Uiso 1 1 calc GR . . . .
C49 C 0.6940(10) 0.4045(7) 0.9141(5) 0.0442(18) Uani 1 1 d . . . . .
C47 C 0.7790(11) 0.4895(7) 1.0492(4) 0.048(3) Uani 1 1 d D . . . .
C55 C 0.6944(10) 0.3239(6) 0.8408(5) 0.047(3) Uani 1 1 d . . . . .
H55A H 0.703351 0.336572 0.794034 0.057 Uiso 1 1 calc R . . . .
H55B H 0.780190 0.296767 0.845130 0.057 Uiso 1 1 calc R . . . .
C35 C 0.8848(11) 0.7240(7) 0.8589(5) 0.047(3) Uani 1 1 d . . . . .
H35 H 0.952971 0.746683 0.836792 0.057 Uiso 1 1 calc R . . . .
C24 C 1.0730(12) 0.4469(7) 0.6132(4) 0.051(3) Uani 1 1 d . . . . .
H24 H 1.136094 0.405053 0.589506 0.061 Uiso 1 1 calc R . . . .
C34 C 0.7836(10) 0.6640(7) 0.8065(5) 0.043(3) Uani 1 1 d . . . . .
C56 C 0.5723(11) 0.2623(6) 0.8227(5) 0.043(2) Uani 1 1 d . U . . .
C27 C 0.8878(12) 0.5678(7) 0.6797(5) 0.049(3) Uani 1 1 d . . . . .
C39 C 0.6856(10) 0.6357(6) 0.8425(5) 0.044(3) Uani 1 1 d . . . . .
C23 C 0.9399(12) 0.4263(6) 0.6315(5) 0.048(3) Uani 1 1 d . . . . .
C36 C 0.8850(13) 0.7493(7) 0.9409(6) 0.066(4) Uani 1 1 d D . . . .
C60 C 0.3530(12) 0.1983(7) 0.7468(5) 0.056(3) Uani 1 1 d . U . . .
C37 C 0.7851(12) 0.7174(7) 0.9749(5) 0.052(3) Uani 1 1 d . . . . .
H37 H 0.786076 0.735245 1.030833 0.062 Uiso 1 1 calc R . . . .
C1 C 0.3289(13) 0.2060(7) 0.5618(5) 0.058(3) Uani 1 1 d . U . . .
C2 C 0.2761(12) 0.1570(7) 0.5986(5) 0.051(3) Uani 1 1 d . . . . .
C46 C 0.7143(12) 0.5549(7) 1.0411(5) 0.051(3) Uani 1 1 d . . . . .
H46 H 0.720702 0.606454 1.084429 0.061 Uiso 1 1 calc R . . . .
C33 C 0.7901(11) 0.6368(6) 0.7173(5) 0.045(3) Uani 1 1 d . . . . .
H33A H 0.695194 0.619360 0.692920 0.054 Uiso 1 1 calc R . . . .
H33B H 0.822298 0.683129 0.706143 0.054 Uiso 1 1 calc R . . . .
C28 C 0.8487(12) 0.4887(7) 0.6632(5) 0.047(3) Uani 1 1 d . . . . .
C53 C 0.7870(11) 0.4554(8) 1.1678(6) 0.069(4) Uani 1 1 d D U . . .
H53A H 0.772661 0.398277 1.132031 0.103 Uiso 1 1 calc GR . . . .
H53B H 0.696291 0.479371 1.183352 0.103 Uiso 1 1 calc GR . . . .
H53C H 0.841503 0.460430 1.215079 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.6101(14) 0.2291(8) 0.4543(6) 0.066(4) Uani 1 1 d . . . . .
C29 C 1.2623(14) 0.5431(7) 0.6069(5) 0.059(3) Uani 1 1 d D U . . .
C59 C 0.3611(13) 0.1418(7) 0.7803(5) 0.054(3) Uani 1 1 d . U . . .
H59 H 0.290474 0.099946 0.765610 0.065 Uiso 1 1 calc R . . . .
C44 C 0.5821(11) 0.6214(7) 0.9654(5) 0.050(3) Uani 1 1 d . U . . .
H44A H 0.492475 0.606017 0.934265 0.060 Uiso 1 1 calc R . . . .
H44B H 0.563305 0.661801 1.019155 0.060 Uiso 1 1 calc R . . . .
C25 C 1.1158(13) 0.5247(7) 0.6282(4) 0.051(2) Uani 1 1 d . U . . .
C17 C 0.6775(15) 0.2839(8) 0.5252(5) 0.063(4) Uani 1 1 d . . . . .
C57 C 0.5737(12) 0.2075(7) 0.8556(5) 0.054(3) Uani 1 1 d . U . . .
H57 H 0.646257 0.212103 0.893206 0.065 Uiso 1 1 calc R . . . .
C5 C 0.3513(13) 0.0893(7) 0.4390(5) 0.058(3) Uani 1 1 d . . . . .
H5A H 0.379809 0.065992 0.385861 0.070 Uiso 1 1 calc R . . . .
C13 C 0.6910(15) 0.1878(8) 0.3920(6) 0.068(4) Uani 1 1 d . . . . .
H13 H 0.645889 0.155072 0.342451 0.081 Uiso 1 1 calc R . . . .
C22 C 0.8934(14) 0.3420(7) 0.6187(5) 0.060(3) Uani 1 1 d . . . . .
H22A H 0.828337 0.345466 0.660559 0.072 Uiso 1 1 calc R . . . .
H22B H 0.976063 0.313711 0.625424 0.072 Uiso 1 1 calc R . . . .
C38 C 0.6812(11) 0.6583(7) 0.9269(5) 0.052(3) Uani 1 1 d . . . . .
C61 C 0.4599(11) 0.2608(7) 0.7717(5) 0.055(3) Uani 1 1 d . . . . .
C30 C 1.3652(13) 0.4840(8) 0.6129(8) 0.070(3) Uani 1 1 d . U . . .
H30A H 1.378194 0.492404 0.668343 0.104 Uiso 1 1 calc GR . . . .
H30B H 1.454935 0.492664 0.592758 0.104 Uiso 1 1 calc GR . . . .
H30C H 1.329006 0.428679 0.581369 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.8216(14) 0.2905(7) 0.5380(5) 0.062(4) Uani 1 1 d . . . . .
C3 C 0.2592(12) 0.0751(7) 0.5538(5) 0.057(3) Uani 1 1 d . . . . .
H3A H 0.226941 0.041385 0.578302 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2888(13) 0.0395(6) 0.4716(5) 0.060(3) Uani 1 1 d D U . . .
C63 C 0.6215(13) 0.0394(8) 0.8524(8) 0.078(4) Uani 1 1 d D . . . .
H63A H 0.620435 0.005513 0.795372 0.118 Uiso 1 1 calc GR . . . .
H63B H 0.632239 0.005522 0.881588 0.118 Uiso 1 1 calc GR . . . .
H63C H 0.699723 0.079315 0.866692 0.118 Uiso 1 1 calc GR . . . .
C58 C 0.4709(13) 0.1441(7) 0.8356(5) 0.064(4) Uani 1 1 d D . . . .
C14 C 0.8397(16) 0.1912(8) 0.3976(5) 0.068(4) Uani 1 1 d . . . . .
C7 C 0.2574(11) -0.0507(6) 0.4190(5) 0.069(4) Uani 1 1 d D U . . .
C40 C 0.9917(11) 0.8154(6) 0.9943(5) 0.064(4) Uani 1 1 d D . . . .
C52 C 0.8892(14) 0.5887(6) 1.1829(6) 0.074(4) Uani 1 1 d D . . . .
H52A H 0.953985 0.592912 1.226149 0.112 Uiso 1 1 calc GR . . . .
H52B H 0.799572 0.610392 1.204455 0.112 Uiso 1 1 calc GR . . . .
H52C H 0.928209 0.619637 1.154967 0.112 Uiso 1 1 calc GR . . . .
C6 C 0.3718(14) 0.1710(8) 0.4826(5) 0.071(4) Uani 1 1 d . U . . .
C15 C 0.8997(14) 0.2454(7) 0.4729(6) 0.063(3) Uani 1 1 d . . . . .
H15 H 0.998638 0.250952 0.479040 0.076 Uiso 1 1 calc R . . . .
C21 C 1.0791(15) 0.1697(9) 0.3405(7) 0.083(4) Uani 1 1 d . U . . .
H21A H 1.095888 0.219978 0.334030 0.124 Uiso 1 1 calc GR . . . .
H21B H 1.131683 0.126778 0.301656 0.124 Uiso 1 1 calc GR . . . .
H21C H 1.109697 0.177549 0.394074 0.124 Uiso 1 1 calc GR . . . .
C41 C 1.1397(12) 0.7927(9) 0.9637(7) 0.083(5) Uani 1 1 d D . . . .
H41A H 1.157603 0.738256 0.959252 0.125 Uiso 1 1 calc GR . . . .
H41B H 1.208788 0.831305 1.000901 0.125 Uiso 1 1 calc GR . . . .
H41C H 1.146565 0.794040 0.911654 0.125 Uiso 1 1 calc GR . . . .
C62 C 0.4823(11) 0.0835(6) 0.8737(5) 0.063(4) Uani 1 1 d D . . . .
C18 C 0.9222(15) 0.1458(6) 0.3275(5) 0.074(4) Uani 1 1 d D U . . .
C65 C 0.3633(15) 0.0180(9) 0.8434(6) 0.082(5) Uani 1 1 d D . . . .
H65A H 0.356576 -0.004948 0.785445 0.123 Uiso 1 1 calc GR . . . .
H65B H 0.274875 0.042025 0.864603 0.123 Uiso 1 1 calc GR . . . .
H65C H 0.382643 -0.024770 0.860995 0.123 Uiso 1 1 calc GR . . . .
C31 C 1.3204(15) 0.6274(9) 0.6698(8) 0.092(5) Uani 1 1 d . U . . .
H31A H 1.271605 0.670424 0.662191 0.138 Uiso 1 1 calc GR . . . .
H31B H 1.420562 0.633376 0.663128 0.138 Uiso 1 1 calc GR . . . .
H31C H 1.305189 0.631035 0.723178 0.138 Uiso 1 1 calc GR . . . .
C32 C 1.2586(16) 0.5391(12) 0.5230(6) 0.100(6) Uani 1 1 d D U . . .
H32A H 1.225253 0.485028 0.485591 0.150 Uiso 1 1 calc GR . . . .
H32B H 1.352708 0.550450 0.509687 0.150 Uiso 1 1 calc GR . . . .
H32C H 1.195483 0.579159 0.520001 0.150 Uiso 1 1 calc GR . . . .
C64 C 0.4754(13) 0.1278(8) 0.9654(5) 0.069(4) Uani 1 1 d D . . . .
H64A H 0.496006 0.090204 0.989397 0.103 Uiso 1 1 calc GR . . . .
H64B H 0.381639 0.147881 0.979259 0.103 Uiso 1 1 calc GR . . . .
H64C H 0.544124 0.173308 0.985297 0.103 Uiso 1 1 calc GR . . . .
C66 C 0.2388(12) 0.1924(7) 0.6864(5) 0.057(3) Uani 1 1 d . . . . .
H66A H 0.204976 0.247232 0.700168 0.068 Uiso 1 1 calc R . . . .
H66B H 0.159846 0.159094 0.692054 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4486(16) 0.2235(10) 0.4442(7) 0.090(5) Uani 1 1 d . . . . .
H11A H 0.422803 0.200355 0.386976 0.108 Uiso 1 1 calc R . . . .
H11B H 0.413842 0.278753 0.468015 0.108 Uiso 1 1 calc R . . . .
C43 C 0.9927(14) 0.8283(8) 1.0824(5) 0.072(4) Uani 1 1 d D . . . .
H43A H 0.898088 0.838982 1.102006 0.107 Uiso 1 1 calc GR . . . .
H43B H 1.055794 0.874406 1.113857 0.107 Uiso 1 1 calc GR . . . .
H43C H 1.024714 0.779740 1.087000 0.107 Uiso 1 1 calc GR . . . .
C42 C 0.9530(16) 0.8964(7) 0.9913(8) 0.088(5) Uani 1 1 d D . . . .
H42A H 0.952432 0.890591 0.936381 0.132 Uiso 1 1 calc GR . . . .
H42B H 1.021935 0.938953 1.023234 0.132 Uiso 1 1 calc GR . . . .
H42C H 0.860223 0.910829 1.012498 0.132 Uiso 1 1 calc GR . . . .
C20 C 0.8741(17) 0.1517(8) 0.2500(6) 0.092(5) Uani 1 1 d D . . . .
H20A H 0.776545 0.132050 0.236851 0.137 Uiso 1 1 calc GR . . . .
H20B H 0.932742 0.118724 0.206907 0.137 Uiso 1 1 calc GR . . . .
H20C H 0.882619 0.208058 0.256972 0.137 Uiso 1 1 calc GR . . . .
C19 C 0.9067(17) 0.0566(6) 0.3135(7) 0.088(5) Uani 1 1 d D . . . .
H19A H 0.969891 0.046519 0.350370 0.132 Uiso 1 1 calc GR . . . .
H19B H 0.930049 0.022524 0.258959 0.132 Uiso 1 1 calc GR . . . .
H19C H 0.810153 0.043984 0.322131 0.132 Uiso 1 1 calc GR . . . .
C9 C 0.362(3) -0.0991(13) 0.4441(15) 0.078(8) Uani 0.523(17) 1 d D U P A 1
H9A H 0.457495 -0.084270 0.435322 0.117 Uiso 0.523(17) 1 calc GR . P A 1
H9B H 0.343256 -0.156971 0.412519 0.117 Uiso 0.523(17) 1 calc GR . P A 1
H9C H 0.353052 -0.086957 0.500306 0.117 Uiso 0.523(17) 1 calc GR . P A 1
C8 C 0.275(3) -0.0781(16) 0.3295(6) 0.085(7) Uani 0.523(17) 1 d D . P A 1
H8A H 0.213526 -0.048034 0.309591 0.128 Uiso 0.523(17) 1 calc GR . P A 1
H8B H 0.251318 -0.135934 0.301975 0.128 Uiso 0.523(17) 1 calc GR . P A 1
H8C H 0.372442 -0.067617 0.319936 0.128 Uiso 0.523(17) 1 calc GR . P A 1
C10 C 0.1071(16) -0.0756(14) 0.4297(13) 0.061(7) Uani 0.523(17) 1 d D . P A 1
H10A H 0.101403 -0.078239 0.481251 0.091 Uiso 0.523(17) 1 calc GR . P A 1
H10B H 0.081366 -0.128741 0.387542 0.091 Uiso 0.523(17) 1 calc GR . P A 1
H10C H 0.042984 -0.035829 0.426986 0.091 Uiso 0.523(17) 1 calc GR . P A 1
C9A C 0.393(2) -0.0913(14) 0.383(2) 0.086(11) Uani 0.477(17) 1 d D . P A 2
H9AA H 0.427703 -0.069178 0.346786 0.130 Uiso 0.477(17) 1 calc GR . P A 2
H9AB H 0.374428 -0.149611 0.354688 0.130 Uiso 0.477(17) 1 calc GR . P A 2
H9AC H 0.463501 -0.080987 0.425965 0.130 Uiso 0.477(17) 1 calc GR . P A 2
C10A C 0.185(3) -0.0953(13) 0.4635(10) 0.074(10) Uani 0.477(17) 1 d D . P A 2
H10D H 0.233642 -0.080501 0.515022 0.112 Uiso 0.477(17) 1 calc GR . P A 2
H10E H 0.188877 -0.153688 0.432404 0.112 Uiso 0.477(17) 1 calc GR . P A 2
H10F H 0.087880 -0.080246 0.471314 0.112 Uiso 0.477(17) 1 calc GR . P A 2
C8A C 0.169(3) -0.0657(17) 0.3434(12) 0.085(7) Uani 0.477(17) 1 d D U P A 2
H8AA H 0.088403 -0.031074 0.357298 0.128 Uiso 0.477(17) 1 calc GR . P A 2
H8AB H 0.135461 -0.122443 0.318577 0.128 Uiso 0.477(17) 1 calc GR . P A 2
H8AC H 0.225545 -0.053281 0.306378 0.128 Uiso 0.477(17) 1 calc GR . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 O3 H3 109.5 . . ?
C50 O5 H5 109.5 . . ?
C39 O4 H4 109.5 . . ?
C1 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
C61 O6 H6 109.5 . . ?
O5 C50 C49 119.5(9) . . ?
C45 C50 O5 120.8(10) . . ?
C45 C50 C49 119.8(8) . . ?
C50 C45 C46 119.3(11) . . ?
C50 C45 C44 121.4(9) . . ?
C46 C45 C44 119.3(9) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C25 C26 C27 122.2(10) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.4(10) . . ?
C54 C51 C47 109.5(7) . . ?
C54 C51 C53 109.6(9) . . ?
C53 C51 C47 108.2(7) . . ?
C52 C51 C54 109.0(9) . . ?
C52 C51 C47 112.4(8) . . ?
C52 C51 C53 108.1(9) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C49 C55 119.4(8) . . ?
C48 C49 C50 119.8(9) . . ?
C48 C49 C55 120.5(10) . . ?
C48 C47 C51 120.3(9) . . ?
C48 C47 C46 117.2(7) . . ?
C46 C47 C51 122.3(8) . . ?
C49 C55 H55A 107.3 . . ?
C49 C55 H55B 107.3 . . ?
H55A C55 H55B 106.9 . . ?
C56 C55 C49 120.1(8) . . ?
C56 C55 H55A 107.3 . . ?
C56 C55 H55B 107.3 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C36 C35 C34 121.9(9) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C25 C24 C23 122.9(11) . . ?
C35 C34 C33 119.8(8) . . ?
C39 C34 C35 116.0(8) . . ?
C39 C34 C33 124.2(8) . . ?
C57 C56 C55 119.4(9) . . ?
C57 C56 C61 120.0(9) . . ?
C61 C56 C55 120.7(9) . . ?
C26 C27 C33 119.9(10) . . ?
C28 C27 C26 117.7(11) . . ?
C28 C27 C33 122.4(10) . . ?
O4 C39 C38 116.6(9) . . ?
C34 C39 O4 118.4(7) . . ?
C34 C39 C38 125.0(9) . . ?
C24 C23 C22 123.6(11) . . ?
C28 C23 C24 116.8(10) . . ?
C28 C23 C22 119.6(11) . . ?
C35 C36 C37 120.2(8) . . ?
C35 C36 C40 119.9(9) . . ?
C37 C36 C40 119.9(9) . . ?
C59 C60 C61 116.3(10) . . ?
C59 C60 C66 122.0(10) . . ?
C61 C60 C66 121.7(11) . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.0(8) . . ?
C38 C37 H37 119.5 . . ?
O1 C1 C2 121.0(9) . . ?
O1 C1 C6 118.3(10) . . ?
C2 C1 C6 120.8(11) . . ?
C1 C2 C66 122.2(10) . . ?
C3 C2 C1 118.3(9) . . ?
C3 C2 C66 119.5(9) . . ?
C45 C46 C47 122.5(9) . . ?
C45 C46 H46 118.8 . . ?
C47 C46 H46 118.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C27 C33 C34 112.6(8) . . ?
C27 C33 H33A 109.1 . . ?
C27 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C27 C28 O3 117.3(11) . . ?
C27 C28 C23 122.1(11) . . ?
C23 C28 O3 120.5(10) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C17 C12 C11 120.8(13) . . ?
C13 C12 C17 117.9(12) . . ?
C13 C12 C11 120.9(10) . . ?
C25 C29 C31 109.9(10) . . ?
C30 C29 C25 111.0(9) . . ?
C30 C29 C31 104.1(11) . . ?
C30 C29 C32 109.6(12) . . ?
C32 C29 C25 109.9(9) . . ?
C32 C29 C31 112.1(11) . . ?
C60 C59 H59 118.3 . . ?
C60 C59 C58 123.4(9) . . ?
C58 C59 H59 118.3 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
H44A C44 H44B 107.9 . . ?
C38 C44 C45 111.8(9) . . ?
C38 C44 H44A 109.3 . . ?
C38 C44 H44B 109.3 . . ?
C26 C25 C24 118.2(11) . . ?
C26 C25 C29 121.4(10) . . ?
C24 C25 C29 120.3(11) . . ?
O2 C17 C12 119.2(12) . . ?
C16 C17 O2 117.4(9) . . ?
C16 C17 C12 123.2(13) . . ?
C56 C57 H57 118.8 . . ?
C56 C57 C58 122.3(9) . . ?
C58 C57 H57 118.8 . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C6 C5 C4 121.3(9) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.4(9) . . ?
C14 C13 H13 118.3 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C23 C22 C16 115.6(9) . . ?
H22A C22 H22B 107.4 . . ?
C16 C22 H22A 108.4 . . ?
C16 C22 H22B 108.4 . . ?
C39 C38 C44 124.8(9) . . ?
C37 C38 C39 115.9(10) . . ?
C37 C38 C44 119.2(8) . . ?
O6 C61 C56 120.8(9) . . ?
O6 C61 C60 117.6(9) . . ?
C56 C61 C60 121.5(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 C22 123.0(11) . . ?
C17 C16 C15 116.1(9) . . ?
C15 C16 C22 120.8(12) . . ?
C2 C3 H3A 119.1 . . ?
C2 C3 C4 121.8(10) . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 117.9(9) . . ?
C5 C4 C7 119.7(9) . . ?
C3 C4 C7 122.4(10) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C59 C58 C62 124.7(9) . . ?
C57 C58 C59 116.2(9) . . ?
C57 C58 C62 119.1(9) . . ?
C13 C14 C15 114.9(12) . . ?
C13 C14 C18 121.0(10) . . ?
C15 C14 C18 124.0(12) . . ?
C4 C7 C9 107.6(12) . . ?
C4 C7 C9A 109.8(12) . . ?
C4 C7 C8A 113.4(13) . . ?
C8 C7 C4 116.6(12) . . ?
C8 C7 C9 104.9(17) . . ?
C8 C7 C10 107.1(15) . . ?
C10 C7 C4 110.5(11) . . ?
C10 C7 C9 110.0(17) . . ?
C9A C7 C8A 101.1(18) . . ?
C10A C7 C4 112.8(11) . . ?
C10A C7 C9A 110.6(19) . . ?
C10A C7 C8A 108.5(18) . . ?
C36 C40 C41 109.3(9) . . ?
C36 C40 C43 113.6(9) . . ?
C36 C40 C42 108.1(10) . . ?
C41 C40 C43 108.0(9) . . ?
C41 C40 C42 110.5(11) . . ?
C42 C40 C43 107.3(9) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C6 C11 121.3(11) . . ?
C5 C6 C1 119.5(11) . . ?
C5 C6 C11 119.1(10) . . ?
C16 C15 C14 123.9(12) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C63 C62 C64 109.4(9) . . ?
C58 C62 C63 110.3(10) . . ?
C58 C62 C65 111.5(9) . . ?
C58 C62 C64 110.3(8) . . ?
C65 C62 C63 107.0(10) . . ?
C65 C62 C64 108.2(8) . . ?
C14 C18 C21 113.3(9) . . ?
C14 C18 C20 115.3(12) . . ?
C14 C18 C19 106.3(10) . . ?
C21 C18 C20 106.9(11) . . ?
C19 C18 C21 107.3(13) . . ?
C19 C18 C20 107.4(9) . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C60 C66 C2 117.6(10) . . ?
C60 C66 H66A 107.9 . . ?
C60 C66 H66B 107.9 . . ?
C2 C66 H66A 107.9 . . ?
C2 C66 H66B 107.9 . . ?
H66A C66 H66B 107.2 . . ?
C12 C11 C6 115.1(12) . . ?
C12 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C6 C11 H11A 108.5 . . ?
C6 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 H3 0.8400 . ?
O3 C28 1.404(12) . ?
O5 H5 0.8400 . ?
O5 C50 1.386(11) . ?
O4 H4 0.8400 . ?
O4 C39 1.415(11) . ?
O1 H1 0.8400 . ?
O1 C1 1.337(14) . ?
O2 H2 0.8400 . ?
O2 C17 1.412(15) . ?
O6 H6 0.8400 . ?
O6 C61 1.383(15) . ?
C50 C45 1.383(14) . ?
C50 C49 1.425(16) . ?
C45 C46 1.404(14) . ?
C45 C44 1.536(16) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(15) . ?
C26 C25 1.355(16) . ?
C48 H48 0.9500 . ?
C48 C49 1.408(12) . ?
C48 C47 1.394(14) . ?
C51 C54 1.546(9) . ?
C51 C47 1.561(7) . ?
C51 C53 1.548(9) . ?
C51 C52 1.530(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C49 C55 1.537(13) . ?
C47 C46 1.420(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.527(13) . ?
C35 H35 0.9500 . ?
C35 C34 1.448(13) . ?
C35 C36 1.396(13) . ?
C24 H24 0.9500 . ?
C24 C23 1.407(15) . ?
C24 C25 1.374(15) . ?
C34 C39 1.369(13) . ?
C34 C33 1.523(10) . ?
C56 C57 1.367(14) . ?
C56 C61 1.410(14) . ?
C27 C33 1.523(15) . ?
C27 C28 1.381(16) . ?
C39 C38 1.447(12) . ?
C23 C28 1.389(16) . ?
C23 C22 1.506(15) . ?
C36 C37 1.397(14) . ?
C36 C40 1.540(8) . ?
C60 C59 1.405(17) . ?
C60 C61 1.426(14) . ?
C60 C66 1.518(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.431(13) . ?
C1 C2 1.416(14) . ?
C1 C6 1.416(14) . ?
C2 C3 1.378(16) . ?
C2 C66 1.540(12) . ?
C46 H46 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C12 C17 1.409(14) . ?
C12 C13 1.365(17) . ?
C12 C11 1.551(19) . ?
C29 C25 1.532(16) . ?
C29 C30 1.516(18) . ?
C29 C31 1.572(16) . ?
C29 C32 1.527(8) . ?
C59 H59 0.9500 . ?
C59 C58 1.441(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C38 1.503(15) . ?
C17 C16 1.389(18) . ?
C57 H57 0.9500 . ?
C57 C58 1.416(14) . ?
C5 H5A 0.9500 . ?
C5 C4 1.408(15) . ?
C5 C6 1.374(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C16 1.533(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 C15 1.400(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.430(13) . ?
C4 C7 1.540(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.552(9) . ?
C58 C62 1.540(9) . ?
C14 C15 1.431(13) . ?
C14 C18 1.484(17) . ?
C7 C9 1.541(5) . ?
C7 C8 1.540(5) . ?
C7 C10 1.540(5) . ?
C7 C9A 1.540(5) . ?
C7 C10A 1.537(5) . ?
C7 C8A 1.542(5) . ?
C40 C41 1.544(9) . ?
C40 C43 1.553(9) . ?
C40 C42 1.553(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C6 C11 1.583(17) . ?
C15 H15 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.539(18) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C62 C65 1.542(9) . ?
C62 C64 1.558(8) . ?
C18 C20 1.547(9) . ?
C18 C19 1.535(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 C50 C45 C46 178.3(9) . . . . ?
O5 C50 C45 C44 -4.9(16) . . . . ?
O5 C50 C49 C48 -179.7(9) . . . . ?
O5 C50 C49 C55 7.1(14) . . . . ?
O4 C39 C38 C37 -175.5(10) . . . . ?
O4 C39 C38 C44 7.9(16) . . . . ?
O1 C1 C2 C3 176.5(11) . . . . ?
O1 C1 C2 C66 -4.1(17) . . . . ?
O1 C1 C6 C5 -175.2(12) . . . . ?
O1 C1 C6 C11 7.3(18) . . . . ?
O2 C17 C16 C22 4.2(18) . . . . ?
O2 C17 C16 C15 -177.5(10) . . . . ?
C50 C45 C46 C47 0.8(17) . . . . ?
C50 C45 C44 C38 -82.9(12) . . . . ?
C50 C49 C55 C56 -87.8(12) . . . . ?
C45 C50 C49 C48 -0.2(15) . . . . ?
C45 C50 C49 C55 -173.4(9) . . . . ?
C45 C44 C38 C39 88.3(12) . . . . ?
C45 C44 C38 C37 -88.3(12) . . . . ?
C26 C27 C33 C34 -100.0(9) . . . . ?
C26 C27 C28 O3 -177.7(7) . . . . ?
C26 C27 C28 C23 2.0(12) . . . . ?
C48 C49 C55 C56 99.1(12) . . . . ?
C48 C47 C46 C45 1.1(16) . . . . ?
C51 C47 C46 C45 176.7(9) . . . . ?
C54 C51 C47 C48 47.0(12) . . . . ?
C54 C51 C47 C46 -128.5(11) . . . . ?
C49 C50 C45 C46 -1.2(15) . . . . ?
C49 C50 C45 C44 175.5(9) . . . . ?
C49 C48 C47 C51 -178.3(9) . . . . ?
C49 C48 C47 C46 -2.5(15) . . . . ?
C49 C55 C56 C57 -87.4(13) . . . . ?
C49 C55 C56 C61 93.6(12) . . . . ?
C47 C48 C49 C50 2.1(15) . . . . ?
C47 C48 C49 C55 175.2(9) . . . . ?
C55 C56 C57 C58 -173.9(10) . . . . ?
C55 C56 C61 O6 -5.8(16) . . . . ?
C55 C56 C61 C60 172.7(9) . . . . ?
C35 C34 C39 O4 175.1(10) . . . . ?
C35 C34 C39 C38 -3.2(17) . . . . ?
C35 C34 C33 C27 86.8(12) . . . . ?
C35 C36 C37 C38 0(2) . . . . ?
C35 C36 C40 C41 -51.1(16) . . . . ?
C35 C36 C40 C43 -171.8(12) . . . . ?
C35 C36 C40 C42 69.2(16) . . . . ?
C24 C23 C28 O3 176.7(7) . . . . ?
C24 C23 C28 C27 -3.0(12) . . . . ?
C24 C23 C22 C16 -90.8(13) . . . . ?
C34 C35 C36 C37 -1(2) . . . . ?
C34 C35 C36 C40 -177.9(11) . . . . ?
C34 C39 C38 C37 2.8(17) . . . . ?
C34 C39 C38 C44 -173.8(11) . . . . ?
C56 C57 C58 C59 -2.0(17) . . . . ?
C56 C57 C58 C62 178.4(10) . . . . ?
C27 C26 C25 C24 -0.1(12) . . . . ?
C27 C26 C25 C29 178.9(7) . . . . ?
C39 C34 C33 C27 -93.6(13) . . . . ?
C23 C24 C25 C26 -1.0(12) . . . . ?
C23 C24 C25 C29 180.0(7) . . . . ?
C23 C22 C16 C17 -94.6(15) . . . . ?
C23 C22 C16 C15 87.2(16) . . . . ?
C36 C35 C34 C39 2.0(18) . . . . ?
C36 C35 C34 C33 -178.4(12) . . . . ?
C36 C37 C38 C39 -1.1(18) . . . . ?
C36 C37 C38 C44 175.7(12) . . . . ?
C60 C59 C58 C57 0.0(17) . . . . ?
C60 C59 C58 C62 179.6(10) . . . . ?
C37 C36 C40 C41 131.6(13) . . . . ?
C37 C36 C40 C43 10.9(18) . . . . ?
C37 C36 C40 C42 -108.1(14) . . . . ?
C1 C2 C3 C4 -2.2(17) . . . . ?
C1 C2 C66 C60 -89.7(14) . . . . ?
C1 C6 C11 C12 90.2(17) . . . . ?
C2 C1 C6 C5 5.4(18) . . . . ?
C2 C1 C6 C11 -172.1(12) . . . . ?
C2 C3 C4 C5 7.1(18) . . . . ?
C2 C3 C4 C7 -174.1(11) . . . . ?
C46 C45 C44 C38 93.9(11) . . . . ?
C33 C34 C39 O4 -4.5(16) . . . . ?
C33 C34 C39 C38 177.3(11) . . . . ?
C33 C27 C28 O3 2.7(12) . . . . ?
C33 C27 C28 C23 -177.6(8) . . . . ?
C28 C27 C33 C34 79.6(11) . . . . ?
C28 C23 C22 C16 89.4(13) . . . . ?
C53 C51 C47 C48 -72.4(12) . . . . ?
C53 C51 C47 C46 112.1(11) . . . . ?
C12 C17 C16 C22 -171.6(11) . . . . ?
C12 C17 C16 C15 6.7(18) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C12 C13 C14 C18 -179.2(12) . . . . ?
C59 C60 C61 O6 -177.3(10) . . . . ?
C59 C60 C61 C56 4.1(16) . . . . ?
C59 C60 C66 C2 -100.8(13) . . . . ?
C59 C58 C62 C63 120.4(12) . . . . ?
C59 C58 C62 C65 1.6(16) . . . . ?
C59 C58 C62 C64 -118.6(11) . . . . ?
C44 C45 C46 C47 -176.0(10) . . . . ?
C25 C26 C27 C33 179.3(8) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C25 C24 C23 C28 2.5(11) . . . . ?
C25 C24 C23 C22 -177.3(8) . . . . ?
C17 C12 C13 C14 7(2) . . . . ?
C17 C12 C11 C6 -81.2(17) . . . . ?
C17 C16 C15 C14 -3.4(19) . . . . ?
C57 C56 C61 O6 175.2(10) . . . . ?
C57 C56 C61 C60 -6.2(17) . . . . ?
C57 C58 C62 C63 -60.0(12) . . . . ?
C57 C58 C62 C65 -178.8(11) . . . . ?
C57 C58 C62 C64 61.0(13) . . . . ?
C5 C4 C7 C9 107.8(17) . . . . ?
C5 C4 C7 C8 -10(2) . . . . ?
C5 C4 C7 C10 -132.1(16) . . . . ?
C5 C4 C7 C9A 58(2) . . . . ?
C5 C4 C7 C10A -178.3(17) . . . . ?
C5 C4 C7 C8A -54(2) . . . . ?
C5 C6 C11 C12 -87.3(14) . . . . ?
C13 C12 C17 O2 175.9(11) . . . . ?
C13 C12 C17 C16 -8.3(19) . . . . ?
C13 C12 C11 C6 106.2(14) . . . . ?
C13 C14 C15 C16 1.8(19) . . . . ?
C13 C14 C18 C21 168.7(13) . . . . ?
C13 C14 C18 C20 45.1(17) . . . . ?
C13 C14 C18 C19 -73.7(16) . . . . ?
C22 C23 C28 O3 -3.5(12) . . . . ?
C22 C23 C28 C27 176.8(8) . . . . ?
C22 C16 C15 C14 174.9(11) . . . . ?
C61 C56 C57 C58 5.1(17) . . . . ?
C61 C60 C59 C58 -1.1(17) . . . . ?
C61 C60 C66 C2 77.9(15) . . . . ?
C30 C29 C25 C26 150.3(9) . . . . ?
C30 C29 C25 C24 -30.7(11) . . . . ?
C3 C2 C66 C60 89.7(13) . . . . ?
C3 C4 C7 C9 -71.0(18) . . . . ?
C3 C4 C7 C8 171.6(16) . . . . ?
C3 C4 C7 C10 49.1(18) . . . . ?
C3 C4 C7 C9A -120.9(19) . . . . ?
C3 C4 C7 C10A 3(2) . . . . ?
C3 C4 C7 C8A 126.8(18) . . . . ?
C4 C5 C6 C1 -0.2(19) . . . . ?
C4 C5 C6 C11 177.3(12) . . . . ?
C40 C36 C37 C38 177.5(12) . . . . ?
C52 C51 C47 C48 168.3(10) . . . . ?
C52 C51 C47 C46 -7.2(15) . . . . ?
C6 C1 C2 C3 -4.1(17) . . . . ?
C6 C1 C2 C66 175.3(11) . . . . ?
C6 C5 C4 C3 -5.8(18) . . . . ?
C6 C5 C4 C7 175.4(12) . . . . ?
C15 C14 C18 C21 -6.7(18) . . . . ?
C15 C14 C18 C20 -130.2(14) . . . . ?
C15 C14 C18 C19 110.9(14) . . . . ?
C18 C14 C15 C16 177.4(12) . . . . ?
C31 C29 C25 C26 35.6(13) . . . . ?
C31 C29 C25 C24 -145.4(10) . . . . ?
C32 C29 C25 C26 -88.2(13) . . . . ?
C32 C29 C25 C24 90.7(13) . . . . ?
C66 C60 C59 C58 177.7(10) . . . . ?
C66 C60 C61 O6 4.0(16) . . . . ?
C66 C60 C61 C56 -174.6(10) . . . . ?
C66 C2 C3 C4 178.4(11) . . . . ?
C11 C12 C17 O2 3.1(18) . . . . ?
C11 C12 C17 C16 178.8(12) . . . . ?
C11 C12 C13 C14 179.4(14) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 242.7 16.9 ?
2 -0.030 0.250 0.759 17.7 2.3 ?
3 0.262 0.358 0.439 22.8 3.7 ?
4 -0.262 0.642 0.561 22.8 3.6 ?
5 0.030 0.750 0.241 17.7 2.3 ?
